1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine

C48H37N3O — CID 59197003

IUPAC1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine
SMILES[3H]c1cccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(Oc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2)c1
InChIInChI=1S/C48H37N3O/c1-6-16-38(17-7-1)49(39-18-8-2-9-19-39)43-26-28-44(29-27-43)51(42-24-14-5-15-25-42)46-32-36-48(37-33-46)52-47-34-30-45(31-35-47)50(40-20-10-3-11-21-40)41-22-12-4-13-23-41/h1-37H/i6T
InChIKeyLRZQCLMCOGSCKO-NGIXYFTOSA-N
MW673.85 g/mol
LogP13.89
Rot. Bonds11

About 1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine

1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine (PubChem CID 59197003) has the molecular formula C48H37N3O and a molecular weight of 673.85 g/mol. Its IUPAC name is 1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine
PubChem CID59197003
Molecular FormulaC48H37N3O
Molecular Weight673.85 g/mol
Exact Mass673.30
IUPAC Name1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine
SMILES[3H]c1cccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(Oc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2)c1
InChIInChI=1S/C48H37N3O/c1-6-16-38(17-7-1)49(39-18-8-2-9-19-39)43-26-28-44(29-27-43)51(42-24-14-5-15-25-42)46-32-36-48(37-33-46)52-47-34-30-45(31-35-47)50(40-20-10-3-11-21-40)41-22-12-4-13-23-41/h1-37H/i6T
InChIKeyLRZQCLMCOGSCKO-NGIXYFTOSA-N
XLogP13.89
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.85
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-3-tritioaniline
CID 59196878
N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenoxy]phenyl]-3-tritioaniline
CID 59196824
N-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-[3-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]-4-tritioanilino)phenoxy]-N-(4-tritiophenyl)aniline;N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-[4-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]-4-tritioanilino)phenyl]phenoxy]phenyl]phenyl]-4-tritioaniline;N-phenyl-3-tritio-N-[4-[4-(N-(3-tritiophenyl)anilino)phenoxy]phenyl]aniline;N-phenyl-3-tritio-N-[4-[4-(N-[4-[4-(N-(3-tritiophenyl)anilino)phenoxy]phenyl]anilino)phenoxy]phenyl]aniline
CID 160846288
4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine
CID 59196989
N-phenyl-3-tritio-N-(4-tritiophenyl)aniline
CID 59196983
N-(4-phenylphenyl)-3-tritio-N-[4-(3-tritiophenyl)phenyl]aniline
CID 59196859
N-phenyl-4-(3-tritiophenyl)-N-[4-(3-tritiophenyl)phenyl]aniline
CID 59197011
4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine
CID 89202314
3-phenyl-N-(4-phenylphenyl)-N-(3-tritiophenyl)aniline
CID 59196961
3,5-diphenoxy-N,N-diphenylaniline
CID 158962448
N-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline
CID 59196957
4-(4-nitrophenoxy)-N,N-diphenylaniline
CID 132556433

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine (CID 59197003) is 1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine is [3H]c1cccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(Oc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2)c1.
What is the InChIKey of 1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine?
The InChIKey is LRZQCLMCOGSCKO-NGIXYFTOSA-N. The full InChI is InChI=1S/C48H37N3O/c1-6-16-38(17-7-1)49(39-18-8-2-9-19-39)43-26-28-44(29-27-43)51(42-24-14-5-15-25-42)46-32-36-48(37-33-46)52-47-34-30-45(31-35-47)50(40-20-10-3-11-21-40)41-22-12-4-13-23-41/h1-37H/i6T.
What are the key properties of 1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine?
1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine has a molecular weight of 673.85 g/mol, XLogP of 13.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine is sourced from PubChem (CID 59197003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).